MassBank Record: MSBNK-RIKEN-PR020010
ACCESSION: MSBNK-RIKEN-PR020010
RECORD_TITLE: Malvidin; LC-ESI-QTOF; MS
DATE: 2016.01.19 (Created 2006.12.27, modified 2011.05.06)
AUTHORS: Tohge T, Plant Science Center, RIKEN.
LICENSE: CC BY-SA
CH$NAME: 3 4' 5 7-tetrahydroxy-3' 5'-dimethoxyflavylium chloride
CH$NAME: Malvidin
CH$NAME: Malvidin chloride
CH$NAME: 2-(4-hydroxy-3,5-dimethoxy-phenyl)chromene-3,5,7-triol
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C17H15O7+
CH$EXACT_MASS: 331.08178
CH$SMILES: COc(c1)c(O)c(OC)cc1c([o+1]2)c(O)cc(c(O)3)c(cc(O)c3)2
CH$IUPAC: InChI=1S/C17H14O7/c1-22-14-3-8(4-15(23-2)16(14)21)17-12(20)7-10-11(19)5-9(18)6-13(10)24-17/h3-7H,1-2H3,(H3-,18,19,20,21)/p+1
CH$LINK: CAS
643-84-5
CH$LINK: KEGG
C08716
CH$LINK: NIKKAJI
J244.836J
CH$LINK: PUBCHEM
SID:10909 CID:159287
CH$LINK: INCHIKEY
KZMACGJDUUWFCH-UHFFFAOYSA-O
CH$LINK: COMPTOX
DTXSID30146622
AC$INSTRUMENT: UPLC Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 5.0 V
AC$MASS_SPECTROMETRY: DATAFORMAT Centroid
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 350 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE LOW-ENERGY CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: SCANNING 0.6 sec/scan (m/z = 200-1200)
AC$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 100 C
AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: COLUMN_NAME ACQUITY UPLC BEH C18 2.1 by 100 mm (Waters, Milford, MA,USA)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 35 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0/100 at 0 min, 15/85 at 5 min, 21/79 at 20 min, 90/10 at 24 min, 95/5 at 26 min, 0/100, 30 min.
AC$CHROMATOGRAPHY: FLOW_RATE 0.5 ml/min
AC$CHROMATOGRAPHY: RETENTION_TIME 14.13 min
AC$CHROMATOGRAPHY: SAMPLING_CONE 23.0 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN(0.1%TFA)
AC$CHROMATOGRAPHY: SOLVENT B H2O(0.1%TFA)
MS$FOCUSED_ION: FULL_SCAN_FRAGMENT_ION_PEAK 331
MS$FOCUSED_ION: ION_TYPE [M]+
MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 10
MS$DATA_PROCESSING: WHOLE MassLynx 4.1
PK$SPLASH: splash10-001i-1039112010-c907aa3a5207027e64f6
PK$NUM_PEAK: 179
PK$PEAK: m/z int. rel.int.
204.2063 8.139 45
206.0756 2.025 11
207.1212 6.190 34
210.8779 3.076 17
215.9753 3.038 17
217.1122 2.025 11
230.0410 2.089 12
232.1262 2.038 11
235.1501 2.114 12
242.0181 2.025 11
244.9659 3.203 18
253.0171 6.570 36
254.0637 4.139 23
254.9723 3.253 18
258.2085 2.025 11
259.0312 2.089 12
260.9058 2.038 11
264.2278 2.025 11
265.1838 2.038 11
267.0948 4.063 22
268.0298 4.165 23
269.0228 4.114 23
277.1879 3.051 17
280.1223 4.051 22
282.3185 3.076 17
284.0040 2.051 11
285.2953 2.025 11
289.8748 3.038 17
293.0143 2.038 11
293.9778 8.316 46
295.9427 2.025 11
297.4195 3.051 17
304.0220 2.114 12
305.0123 5.101 28
306.7743 2.038 11
312.0120 2.063 11
320.9623 3.051 17
329.0862 11.16 62
330.1296 5.089 28
331.0983 180.7 999
332.1133 39.44 218
333.0215 9.253 51
334.9268 6.203 34
347.1454 6.101 34
352.9904 2.025 11
366.4338 2.025 11
368.9362 2.025 11
374.1450 2.038 11
379.9276 2.025 11
391.2047 4.063 22
392.8744 3.051 17
396.9394 2.025 11
399.9807 5.114 28
400.9811 2.038 11
417.1502 2.025 11
421.8793 2.025 11
430.9846 3.038 17
437.7518 2.051 11
438.8797 3.051 17
450.9680 3.038 17
451.8801 2.025 11
453.9043 2.038 11
454.9069 5.063 28
456.8947 2.051 11
459.0103 4.076 23
461.5715 3.038 17
470.9492 2.291 13
473.9095 5.177 29
475.0892 3.051 17
475.9097 2.101 12
480.3051 2.025 11
492.9327 2.038 11
497.7760 2.038 11
505.0208 2.025 11
508.8823 3.063 17
512.8708 4.076 23
514.8630 2.038 11
523.9214 8.139 45
539.1802 3.051 17
540.7860 2.038 11
543.8802 3.038 17
558.0358 6.101 34
558.8429 2.051 11
564.0516 3.051 17
579.9822 2.025 11
588.9405 5.076 28
594.7473 2.025 11
597.8281 2.025 11
606.1523 2.025 11
622.9482 2.025 11
625.9580 2.038 11
632.9694 3.038 17
641.0297 2.025 11
642.9205 2.025 11
644.9434 2.025 11
647.8571 4.089 23
649.0263 2.063 11
649.7706 2.025 11
655.8992 5.063 28
657.0756 2.025 11
658.8920 3.038 17
662.9824 2.063 11
665.8499 10.13 56
667.8428 3.038 17
669.9069 3.076 17
670.9592 6.127 34
673.9442 2.025 11
680.9371 2.025 11
684.9412 2.114 12
687.1496 2.051 11
697.8188 4.063 22
704.9124 2.038 11
712.9092 2.051 11
725.9668 2.025 11
741.8937 2.063 11
746.5935 3.063 17
752.8260 2.038 11
754.8196 5.063 28
771.9426 4.051 22
786.7661 2.025 11
796.7617 4.076 23
797.8533 2.025 11
808.6572 3.038 17
814.5175 5.063 28
816.0297 2.025 11
817.9210 2.025 11
834.1619 3.038 17
836.9302 2.025 11
838.0347 2.025 11
858.6472 4.063 22
864.7763 3.063 17
865.8143 2.051 11
870.9081 4.063 22
875.1083 2.038 11
876.1147 2.051 11
881.9847 2.038 11
887.7712 2.051 11
892.9734 3.038 17
896.9145 3.051 17
897.7830 3.038 17
918.8661 2.038 11
924.9028 4.063 22
937.8762 2.025 11
938.7995 2.051 11
969.6492 3.038 17
979.8471 4.139 23
982.0635 2.051 11
984.7275 3.038 17
987.8202 3.038 17
995.8798 2.063 11
998.7440 4.051 22
1003.7493 2.025 11
1006.2914 2.025 11
1017.7795 2.025 11
1022.8095 3.051 17
1032.2748 2.025 11
1033.8600 2.025 11
1040.2374 2.038 11
1042.7882 2.038 11
1044.9495 2.038 11
1048.0615 2.025 11
1050.8750 3.051 17
1055.6946 3.038 17
1056.8893 4.051 22
1065.9510 2.038 11
1071.0959 2.025 11
1076.7493 2.038 11
1079.0012 3.038 17
1093.6794 2.025 11
1096.8901 6.076 34
1104.7904 2.025 11
1174.5492 2.025 11
1183.7644 3.038 17
1244.2598 2.025 11
1260.5317 2.025 11
1288.5938 2.025 11
1312.6002 2.025 11
1346.3466 2.025 11
1392.7090 2.025 11
//